REMARK Name = BDB061373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.278 -0.463 -0.178 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.967 -0.625 -0.417 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.170 0.443 -0.334 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.588 1.667 -0.019 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.884 1.836 0.260 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.769 0.777 0.187 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.622 -3.924 -1.340 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.804 -2.540 -1.827 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.468 -1.416 -0.817 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.118 -1.573 -0.246 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -2.463 -2.868 -0.500 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -3.500 -4.007 -0.373 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -5.761 -5.968 -0.480 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.866 -4.478 -0.791 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.176 0.206 -0.573 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.316 -0.792 -0.462 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.101 1.074 0.157 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.544 0.771 -0.282 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.977 -0.326 0.584 0.00 0.00 -0.296 N ATOM 20 C LIG 1 5.167 -1.019 0.539 0.00 0.00 +0.247 C ATOM 21 O LIG 1 5.543 -1.793 1.414 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.085 -0.466 1.723 0.00 0.00 +0.110 C ATOM 23 C LIG 1 2.154 0.738 1.651 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 6.059 -0.810 -0.616 0.00 0.00 +0.042 A ATOM 25 C LIG 1 5.658 -1.181 -1.902 0.00 0.00 +0.053 A ATOM 26 C LIG 1 6.541 -1.006 -2.965 0.00 0.00 +0.145 A ATOM 27 F LIG 1 6.136 -1.357 -4.194 0.00 0.00 -0.204 F ATOM 28 C LIG 1 7.816 -0.482 -2.760 0.00 0.00 +0.111 A ATOM 29 CL LIG 1 8.894 -0.267 -4.085 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 8.207 -0.139 -1.467 0.00 0.00 +0.145 A ATOM 31 F LIG 1 9.430 0.360 -1.234 0.00 0.00 -0.204 F ATOM 32 C LIG 1 7.342 -0.305 -0.390 0.00 0.00 +0.053 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 33 ATOM 33 N LIG 1 -2.385 3.095 0.667 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -3.249 3.300 0.186 0.00 0.00 +0.155 HD BRANCH 33 35 ATOM 35 C LIG 1 -1.685 4.142 1.163 0.00 0.00 +0.146 A ATOM 36 N LIG 1 -0.507 4.117 1.792 0.00 0.00 -0.158 NA ATOM 37 N LIG 1 -0.259 5.395 2.103 0.00 0.00 -0.280 N ATOM 38 H LIG 1 0.608 5.609 2.584 0.00 0.00 +0.189 HD ATOM 39 C LIG 1 -1.250 6.256 1.724 0.00 0.00 +0.035 A ATOM 40 C LIG 1 -1.182 7.709 1.984 0.00 0.00 +0.065 C ATOM 41 C LIG 1 -2.197 5.464 1.114 0.00 0.00 +0.068 A ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 7